3,6-ditert-butyl-9,10-dimethyl-4,4a,7a,8,9,10,11,11a-octahydrobenzimidazolo[2,1-f][1,6]naphthyridine

C24H37N3 — CID 123709314

IUPAC3,6-ditert-butyl-9,10-dimethyl-4,4a,7a,8,9,10,11,11a-octahydrobenzimidazolo[2,1-f][1,6]naphthyridine
SMILESCC1CC2N=C3C4=CC=C(C(C)(C)C)NC4C=C(C(C)(C)C)N3C2CC1C
InChIInChI=1S/C24H37N3/c1-14-11-18-19(12-15(14)2)27-21(24(6,7)8)13-17-16(22(27)26-18)9-10-20(25-17)23(3,4)5/h9-10,13-15,17-19,25H,11-12H2,1-8H3
InChIKeyFZZYRGRHTFWSJF-UHFFFAOYSA-N
MW367.58 g/mol
LogP5.28
Rot. Bonds

About 3,6-ditert-butyl-9,10-dimethyl-4,4a,7a,8,9,10,11,11a-octahydrobenzimidazolo[2,1-f][1,6]naphthyridine

3,6-ditert-butyl-9,10-dimethyl-4,4a,7a,8,9,10,11,11a-octahydrobenzimidazolo[2,1-f][1,6]naphthyridine (PubChem CID 123709314) has the molecular formula C24H37N3 and a molecular weight of 367.58 g/mol. Its IUPAC name is 3,6-ditert-butyl-9,10-dimethyl-4,4a,7a,8,9,10,11,11a-octahydrobenzimidazolo[2,1-f][1,6]naphthyridine.

Molecular Properties

Compound Name3,6-ditert-butyl-9,10-dimethyl-4,4a,7a,8,9,10,11,11a-octahydrobenzimidazolo[2,1-f][1,6]naphthyridine
PubChem CID123709314
Molecular FormulaC24H37N3
Molecular Weight367.58 g/mol
Exact Mass367.30
IUPAC Name3,6-ditert-butyl-9,10-dimethyl-4,4a,7a,8,9,10,11,11a-octahydrobenzimidazolo[2,1-f][1,6]naphthyridine
SMILESCC1CC2N=C3C4=CC=C(C(C)(C)C)NC4C=C(C(C)(C)C)N3C2CC1C
InChIInChI=1S/C24H37N3/c1-14-11-18-19(12-15(14)2)27-21(24(6,7)8)13-17-16(22(27)26-18)9-10-20(25-17)23(3,4)5/h9-10,13-15,17-19,25H,11-12H2,1-8H3
InChIKeyFZZYRGRHTFWSJF-UHFFFAOYSA-N
XLogP5.28
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.58
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,6-ditert-butyl-9,10-dimethyl-4,4a,7a,8,9,10,11,11a-octahydrobenzimidazolo[2,1-f][1,6]naphthyridine?
The IUPAC name of 3,6-ditert-butyl-9,10-dimethyl-4,4a,7a,8,9,10,11,11a-octahydrobenzimidazolo[2,1-f][1,6]naphthyridine (CID 123709314) is 3,6-ditert-butyl-9,10-dimethyl-4,4a,7a,8,9,10,11,11a-octahydrobenzimidazolo[2,1-f][1,6]naphthyridine.
What is the SMILES notation for 3,6-ditert-butyl-9,10-dimethyl-4,4a,7a,8,9,10,11,11a-octahydrobenzimidazolo[2,1-f][1,6]naphthyridine?
The canonical SMILES for 3,6-ditert-butyl-9,10-dimethyl-4,4a,7a,8,9,10,11,11a-octahydrobenzimidazolo[2,1-f][1,6]naphthyridine is CC1CC2N=C3C4=CC=C(C(C)(C)C)NC4C=C(C(C)(C)C)N3C2CC1C.
What is the InChIKey of 3,6-ditert-butyl-9,10-dimethyl-4,4a,7a,8,9,10,11,11a-octahydrobenzimidazolo[2,1-f][1,6]naphthyridine?
The InChIKey is FZZYRGRHTFWSJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37N3/c1-14-11-18-19(12-15(14)2)27-21(24(6,7)8)13-17-16(22(27)26-18)9-10-20(25-17)23(3,4)5/h9-10,13-15,17-19,25H,11-12H2,1-8H3.
What are the key properties of 3,6-ditert-butyl-9,10-dimethyl-4,4a,7a,8,9,10,11,11a-octahydrobenzimidazolo[2,1-f][1,6]naphthyridine?
3,6-ditert-butyl-9,10-dimethyl-4,4a,7a,8,9,10,11,11a-octahydrobenzimidazolo[2,1-f][1,6]naphthyridine has a molecular weight of 367.58 g/mol, XLogP of 5.28, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-ditert-butyl-9,10-dimethyl-4,4a,7a,8,9,10,11,11a-octahydrobenzimidazolo[2,1-f][1,6]naphthyridine is sourced from PubChem (CID 123709314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).